Pr3PI3
Alexandria ALEXAlex-ID: agm003545674 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_327_spg12
Pr4PI5 Pr2PI
2022-04-04 03:56:23.036950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545674).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003545674
data_agm003545674
_cell_length_a 8.52264
_cell_length_b 8.52264
_cell_length_c 9.18875
_cell_angle_alpha 108.38698
_cell_angle_beta 108.38698
_cell_angle_gamma 99.33387
_cell_volume 575.08375
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr1 Pr 0.94504 0.94504 0.18236 1.00000
Pr2 Pr 0.82666 0.48624 0.80034 1.00000
Pr3 Pr 0.48624 0.82666 0.80034 1.00000
Pr4 Pr 0.17334 0.51376 0.19966 1.00000
Pr5 Pr 0.51376 0.17334 0.19966 1.00000
Pr6 Pr 0.05496 0.05496 0.81764 1.00000
P1 P 0.81449 0.81449 0.83810 1.00000
P2 P 0.18551 0.18551 0.16190 1.00000
I1 I 0.58820 0.58820 0.32675 1.00000
I2 I 0.15988 0.84012 0.50000 1.00000
I3 I 0.84012 0.15988 0.50000 1.00000
I4 I 0.26316 0.73684 0.00000 1.00000
I5 I 0.73684 0.26316 0.00000 1.00000
I6 I 0.41180 0.41180 0.67325 1.00000
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